Titlebook: Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules; Mireille Defranceschi,Joseph Delhalle Boo

Rodent

Fully Numerical Calculations for Diatomic SystemsThe fully numerical, finite-difference successive overrelaxation approach developed in the author’s group for molecular Schr?dinger (or second order Dirac) equations is outlined. The latest numerical results are summarized, including Q(Li) from LiF, the dipole moment of the molecular ion ArH. and He—He interatomic potentials.

膠水

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死亡

The Analytic Structure of Atomic and Molecular Wavefunctions and its Impact on the Rate of Convergens the rate of convergence of a variational (Rayleigh-Ritz) calculation as the number of basis functions is increased. I shall present some illustrative examples of variational basis-set calculations on both simple model systems and more complicated systems of greater physical relevance, such as the helium atom and small multi-center molecules.

代替

Stochastic Methods in Quantum Mechanics between quantum mechanics and stochastic processes may be used to compute quantum observables (Monte Carlo simulation). The problems in applying stochastic methods to fermion systems are discussed and a few illustrative results for atoms and molecules are presented.

Constituent

inflame

Electronic Structure Theory in Momentum Spaceition space. As proved by the examples of H. and H., the molecular orbitals of polyatomic molecules can be computed without resorting to expansions in terms of basis functions, by solving the momentum space Hartree-Fock equations numerically. A special attention is paid to the integration scheme involving p, θ and φ polar coordinates.

混合,攙雜

single

Finite Element Method for the Accurate Solution of Diatomic Moleculescalculations of H. and Hartree-Fock-Slater calculations of molecules like N. and CO have been obtained. The accuracy achieved with less then 5000 grid points for the total energies of these systems is 10.8 a.u., which is demonstrated for N..

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